Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767

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Molecular Dynamics by EXCEL
Yosuke KATAOKAYuri YAMADA
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JOURNAL FREE ACCESS FULL-TEXT HTML Advance online publication
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Article ID: 2015-0001

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Abstract
A molecular dynamics program is developed by EXCEL for the Lennard-Jones system. How to use the program is shown. The conditions for the simulation like the temperature and the number density are given in the worksheet. The following quantities are calculated; thermodynamic properties, pair correlation function, running coordination number, mean square displacement, velocity autocorrelation function and self-diffusion coefficient. The program is available in the appendix.
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© 2015 Society of Computer Chemistry, Japan
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